7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one

C23H23F5N6O2 — CID 166586290

IUPAC7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCN(c1ccc(-c2cc3ncn(CC(F)(F)F)c(=O)c3cc2O)nn1)[C@H]1C[C@@H]2CC(F)(F)[C@@H](C1)N2C
InChIInChI=1S/C23H23F5N6O2/c1-32-13-5-12(6-19(32)22(24,25)9-13)33(2)20-4-3-16(30-31-20)14-7-17-15(8-18(14)35)21(36)34(11-29-17)10-23(26,27)28/h3-4,7-8,11-13,19,35H,5-6,9-10H2,1-2H3/t12-,13+,19+/m0/s1
InChIKeyPTGPWPMKQPUAJD-XEKQOVJPSA-N
MW510.47 g/mol
LogP3.43
Rot. Bonds4

About 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one

7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one (PubChem CID 166586290) has the molecular formula C23H23F5N6O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
PubChem CID166586290
Molecular FormulaC23H23F5N6O2
Molecular Weight510.47 g/mol
Exact Mass510.18
IUPAC Name7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
SMILESCN(c1ccc(-c2cc3ncn(CC(F)(F)F)c(=O)c3cc2O)nn1)[C@H]1C[C@@H]2CC(F)(F)[C@@H](C1)N2C
InChIInChI=1S/C23H23F5N6O2/c1-32-13-5-12(6-19(32)22(24,25)9-13)33(2)20-4-3-16(30-31-20)14-7-17-15(8-18(14)35)21(36)34(11-29-17)10-23(26,27)28/h3-4,7-8,11-13,19,35H,5-6,9-10H2,1-2H3/t12-,13+,19+/m0/s1
InChIKeyPTGPWPMKQPUAJD-XEKQOVJPSA-N
XLogP3.43
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The IUPAC name of 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one (CID 166586290) is 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one.
What is the SMILES notation for 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The canonical SMILES for 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one is CN(c1ccc(-c2cc3ncn(CC(F)(F)F)c(=O)c3cc2O)nn1)[C@H]1C[C@@H]2CC(F)(F)[C@@H](C1)N2C.
What is the InChIKey of 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
The InChIKey is PTGPWPMKQPUAJD-XEKQOVJPSA-N. The full InChI is InChI=1S/C23H23F5N6O2/c1-32-13-5-12(6-19(32)22(24,25)9-13)33(2)20-4-3-16(30-31-20)14-7-17-15(8-18(14)35)21(36)34(11-29-17)10-23(26,27)28/h3-4,7-8,11-13,19,35H,5-6,9-10H2,1-2H3/t12-,13+,19+/m0/s1.
What are the key properties of 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one?
7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one has a molecular weight of 510.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1R,3S,5R)-6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one is sourced from PubChem (CID 166586290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).